Awesome
LAST: Latent Space Assisted Adaptive Sampling for Protein Trajectories
News
- (2022.12) This paper has been published in JCIM.
- (2022.11) This paper has been accepted by MLCB 2022 as Spotlight (top 12%).
- (2022.06) This paper has been accepted by ICML 2022 Workshop AI4Science.
- (2022.04) This work has been awarded the Chemical Computing Group (CCG) Excellence Award for Graduate Students by ACS Computers In Chemistry (COMP) division in ACS Fall 2022.
Installation
git clone https://github.com/smu-tao-group/LAST
cd LAST
conda env create -f environment.yml
conda activate last
Usage
- Prepare the input files (INPCRD and PRMTOP) to
inputs/
. - Go to
src/
and runchmod +x ./run.sh
. - Run
./run.sh PDB_ID MAX_ITERATION PATIENCE
.
License
GPL-3.0